High temperature and nib acidification during cacao-controlled fermentation improve cadmium transfer from nibs to testa and the liquor's flavor.

Migration of nib Cd to the testa during fermentation can be achieved with high temperatures (> 45 °C) and low nib pH values (< 5.0) using spontaneous fermentation. However, this low pH can lead to low flavor quality. This study used three controlled temperature fermentation treatments on three cacao genotypes (CCN 51, ICS 95, and TCS 01) to test its effects on the nib pH, the migration of nib Cd to the testa, and the liquor flavor quality. All treatments were effective in reducing the total nib Cd concentration. Nevertheless, the treatment with the higher mean temperature (44.25 °C) and acidification (pH 4.66) reached the highest mean nib Cd reductions throughout fermentation, a 1.37 factor in TCS 01, promoting the development of fine-flavor cocoa sensorial notes. In unfermented beans, the Cd concentration of nibs was higher than that of the testa, and the Cd migration proceeded down the total concentration gradient. However, Cd migration was observed against the concentration gradient (testa Cd > nib Cd) from the fourth day. Cd migration could increase by extensive fermentation until the sixth day in high temperatures and probably by the adsorbent capacity of the testa. Genotype-by-treatment interactions were present for the nib Cd reduction, and a universal percentage of decrease of Cd for each genotype with fermentation cannot be expected. Selecting genotypes with highly adsorbent testa combined with controlled temperatures would help reduce the Cd concentration in the cacao raw material, improving its safety and quality.

Turnip mosaic virus NIb weakens the function of eukaryotic translation initiation factor 6 facilitating viral infection in Nicotiana benthamiana.

Viruses rely completely on host translational machinery to produce the proteins encoded by their genes. Controlling translation initiation is important for gaining translational advantage in conflicts between the host and virus. The eukaryotic translation initiation factor 4E (eIF4E) has been reported to be hijacked by potyviruses for virus multiplication. The role of translation regulation in defence and anti-defence between plants and viruses is not well understood. We report that the transcript level of eIF6 was markedly increased in turnip mosaic virus (TuMV)-infected Nicotiana benthamiana. TuMV infection was impaired by overexpression of N. benthamiana eIF6 (NbeIF6) either transiently expressed in leaves or stably expressed in transgenic plants. Polysome profile assays showed that overexpression of NbeIF6 caused the accumulation of 40S and 60S ribosomal subunits, the reduction of polysomes, and also compromised TuMV UTR-mediated translation, indicating a defence role for upregulated NbeIF6 during TuMV infection. However, the polysome profile in TuMV-infected leaves was not identical to that in leaves overexpressing NbeIF6. Further analysis showed that TuMV NIb protein, the RNA-dependent RNA polymerase, interacted with NbeIF6 and interfered with its effect on the ribosomal subunits, suggesting that NIb might have a counterdefence role. The results propose a possible regulatory mechanism at the translation level during plant-virus interaction.

In-situtemperature-dependent sheet resistance study of Cu films in oxygen ambient for heterogeneous integrations.

Controlling and preventing Cu oxidation is crucial for improving the performance and reliability of Cu-Cu bonding. Ni-B films were selectively deposited on Cu films to block the Cu oxidation. The resistivity changes of the Cu films in N2and O2ambient were measured by using a four-point probe in thein situtemperature-dependent resistance measurements at the temperature from room temperature to 400 °C. The resistivity changes of the 100 nm thick Cu films without Ni-B increased rapidly at a higher temperature (284 °C) in the O2ambiance. The change of resistivity-increase of 100 nm thick Cu with ∼50 nm thick Ni-B (top) film was lower than the Cu films without Ni-B films due to the blocking diffusion of O2atoms by the Ni-B films. The resistivity-change and oxidation barrier properties were studied using scanning electron microscopy, FIB, transmission electron microscopy, EDX, and secondary ion mass spectroscopy tools. The proposed article will be helpful for the upcoming advancement in Cu-Cu bonding using selected-area deposition.

Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB.

Boron presents an important role in chemistry, biology, and materials science. Diatomic transition-metal borides (MBs) are the building blocks of many complexes and materials, and they present unique electronic structures with interesting and peculiar properties and a variety of bonding schemes which are analyzed here. In the first part of this paper, we present a review on the available experimental and theoretical studies on the first-row-transition-metal borides, i.e., ScB, TiB, VB, CrB, MnB, FeB, CoB, NiB, CuB, and ZnB; the second-row-transition-metal borides, i.e., YB, ZrB, NbB, MoB, TcB, RuB, RhB, PdB, AgB, and CdB; and the third-row-transition-metal borides, i.e., LaB, HfB, TaB, WB, ReB, OsB, IrB, PtB, AuB, and HgB. Consequently, in the second part, the second- and third-row MBs are studied via DFT calculations using the B3LYP, TPSSh, and MN15 functionals and, in some cases, via multi-reference methods, MRCISD+Q, in conjunction with the aug-cc-pVQZ-PPM/aug-cc-pVQZB basis sets. Specifically, bond distances, dissociation energies, frequencies, dipole moments, and natural NPA charges are reported. Comparisons between MB molecules along the three rows are presented, and their differences and similarities are analyzed. The bonding of the diatomic borides is also described; it is found that, apart from RhB(X1Σ+), which was just recently found to form quadruple bonds, RuB(X2Δ) and TcB(X3Σ-) also form quadruple σ2σ2π2π2 bonds in their X states. Moreover, to fill the gap existing in the current literature, here, we calculate the TcB molecule.

Electronic Properties and CO2-Selective Adsorption of (NiB)n (n = 1~10) Clusters: A Density Functional Theory Study.

In this study, we investigated the electronic properties and selective adsorption for CO2 of nickel boride clusters (NiB)n, (n = 1~10) using the first principles method. We optimized the structures of the clusters and analyzed their stability based on binding energy per atom. It was observed that (NiB)n clusters adopt 3D geometries from n = 4, which were more stable compared to the plane clusters. The vertical electron affinity, vertical ionization energy, chemical potential, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap were calculated. Our results revealed that (NiB)6 and (NiB)10, with high chemical potential, exhibit a higher affinity for CO2 adsorption due to a charge delivery channel that forms along the Ni→B→CO2 path. Notably, (NiB)10 demonstrated a more practical CO2 desorption temperature, as well as a broader window for the selective adsorption of CO2 over N2. The density of states analysis showed that the enhanced CO2 adsorption on (NiB)10 can be attributed to the synergistic effect between Ni and B, which provides more active sites for CO2 adsorption and promotes the electron transfer from the surface to the CO2 molecule. Our theoretical results imply that (NiB)10 should be a promising candidate for CO2 capture.

AI-assisted Emergency Healthcare using Vehicular Network and Support Vector Machine.

The COVID-19 pandemic has created an emergency across the globe. The number of corona positive and death cases is still rising worldwide. All countries' governments are taking various steps to control the infection of COVID-19. One step to control the coronavirus's spreading is to quarantine. But the number of active cases at the quarantine center is increasing daily. Also, the doctors, nurses, and paramedical staff providing service to the people at the quarantine center are getting infected. This demands the automatic and regular monitoring of people at the quarantine center. This paper proposed a novel and automated method for monitoring people at the quarantine center in two phases. These are the health data transmission phase and health data analysis phase. The health data transmission phase proposed a geographic-based routing that involves components like Network-in-box, Roadside-unit, and vehicles. An effective route is determined using route value to transmit data from the quarantine center to the observation center. The route value depends on the factors such as density, shortest path, delay, vehicular data carrying delay, and attenuation. The performance metrics considered for this phase are E2E delay, number of network gaps, and packet delivery ratio, and the proposed work performs better than the existing routing like geographic source routing, anchor-based street traffic aware routing, Peripheral node based GEographic DIstance Routing . The analysis of health data is done at the observation center. In the health data analysis phase, the health data is classified into multi-class using a support vector machine. There are four categories of health data: normal, low-risk, medium-risk, and high-risk. The parameters used to measure the performance of this phase are precision, recall, accuracy, and F-1 score. The overall testing accuracy is found to be 96.8%, demonstrating strong potential for our technique to be adopted in practice.

Nib-Assisted Coaxial Electrohydrodynamic Jet Printing for Nanowires Deposition.

This paper presents the concrete design of nanowires under the precise size and morphology that play a crucial role in the practical operation of the micro/nano devices. A straightforward and operative method termed as nib-assistance coaxial electrohydrodynamic (CEHD) printing technology was proposed. It extracts the essence of a nib-assistance electric field intensity to enhance and lessen the internal fluid reflux of the CEHD jet. The experiments were performed to add microparticles into the inner liquid to indicate the liquid flow consistency within the coaxial jet. The reflux in the coaxial jet was observed for the first time in experiments. The nanowires with a minimum size of 70 nm were printed under optimum experimental conditions. The nanopatterns contained aligned nanowires structures with diameters much smaller than the inner diameter of nozzle, relying on the coaxial nib-assisted technique. The printed results revealed that the nib-assisted CEHD printing technique offers a certain level high quality for application of NEMS system.

Virtual Screening Strategy to Identify Retinoic Acid-Related Orphan Receptor γt Modulators.

Molecular docking is a key method used in virtual screening (VS) campaigns to identify small-molecule ligands for drug discovery targets. While docking provides a tangible way to understand and predict the protein-ligand complex formation, the docking algorithms are often unable to separate active ligands from inactive molecules in practical VS usage. Here, a novel docking and shape-focused pharmacophore VS protocol is demonstrated for facilitating effective hit discovery using retinoic acid receptor-related orphan receptor gamma t (RORγt) as a case study. RORγt is a prospective target for treating inflammatory diseases such as psoriasis and multiple sclerosis. First, a commercial molecular database was flexibly docked. Second, the alternative docking poses were rescored against the shape/electrostatic potential of negative image-based (NIB) models that mirror the target's binding cavity. The compositions of the NIB models were optimized via iterative trimming and benchmarking using a greedy search-driven algorithm or brute force NIB optimization. Third, a pharmacophore point-based filtering was performed to focus the hit identification on the known RORγt activity hotspots. Fourth, free energy binding affinity evaluation was performed on the remaining molecules. Finally, twenty-eight compounds were selected for in vitro testing and eight compounds were determined to be low µM range RORγt inhibitors, thereby showing that the introduced VS protocol generated an effective hit rate of ~29%.

Wheat yellow mosaic virus NIb targets TaVTC2 to elicit broad-spectrum pathogen resistance in wheat.

GDP-L-galactose phosphorylase (VTC2) catalyses the conversion of GDP-L-galactose to L-galactose-1-P, a vital step of ascorbic acid (AsA) biosynthesis in plants. AsA is well known for its function in the amelioration of oxidative stress caused by most pathogen infection, but its function against viral infection remains unclear. Here, we have identified a VTC2 gene in wheat named as TaVTC2 and investigated its function in association with the wheat yellow mosaic virus (WYMV) infection. Our results showed that overexpression of TaVTC2 significantly increased viral accumulation, whereas knocking down TaVTC2 inhibited the viral infection in wheat, suggesting a positive regulation on viral infection by TaVTC2. Moreover, less AsA was produced in TaVTC2 knocking down plants (TaVTC2-RNAi) which due to the reduction in TaVTC2 expression and subsequently in TaVTC2 activity, resulting in a reactive oxygen species (ROS) burst in leaves. Furthermore, the enhanced WYMV resistance in TaVTC2-RNAi plants was diminished by exogenously applied AsA. We further demonstrated that WYMV NIb directly bound to TaVTC2 and inhibited TaVTC2 enzymatic activity in vitro. The effect of TaVTC2 on ROS scavenge was suppressed by NIb in a dosage-dependent manner, indicating the ROS scavenging was highly regulated by the interaction of TaVTC2 with NIb. Furthermore, TaVTC2 RNAi plants conferred broad-spectrum disease resistance. Therefore, the data indicate that TaVTC2 recruits WYMV NIb to down-regulate its own enzymatic activity, reducing AsA accumulation to elicit a burst of ROS which confers the resistance to WYMV infection. Thus, a new mechanism of the formation of plant innate immunity was proposed.

Binding immunoglobulin 2 functions as a proviral factor for potyvirus infections in Nicotiana benthamiana.

Infection of viruses from the genera Bromovirus, Potyvirus, and Potexvirus in Nicotiana benthamiana induces significant up-regulation of the genes that encode the HSP70 family, including binding immunoglobulin protein 2 (BiP2). Three up-regulated genes were knocked down and infection assays with these knockdown lines demonstrated the importance of the BiP2 gene for potyvirus infection but not for infection by the other tested viruses. Distinct symptoms of cucumber mosaic virus (CMV) and potato virus X (PVX) were observed in the BiP2 knockdown line at 10 days postagroinfiltration. Interestingly, following inoculation with either soybean mosaic virus (SMV) or pepper mottle virus (PepMoV) co-expressing green fluorescent protein (GFP), neither crinkle symptoms nor GFP signals were observed in the BiP2 knockdown line. Subsequent reverse transcription-quantitative PCR analysis demonstrated that knockdown of BiP2 resulted in a significant decrease of SMV and PepMoV RNA accumulation but not PVX or CMV RNA accumulation. Further yeast two-hybrid and co-immunoprecipitation analyses validated the interaction between BiP2 and nuclear inclusion protein b (NIb) of SMV. Together, our findings suggest the crucial role of BiP2 as a proviral host factor necessary for potyvirus infection. The interaction between BiP2 and NIb may be the critical factor determining susceptibility in N. benthamiana, but further studies are needed to elucidate the underlying mechanism.

Surgical Extraction of Traumatic Lodgment of a Pen Nib Between the Eye and Nasal Bridge of an Infant: A Case Report.

Unintentional eye injuries are common in small children. If left unobserved by parents or caretakers, it is challenging to assess as the kids are in distress and pain. Penetrating trauma in or near the eye requires urgent treatment as it can lead to infection and other complications. Early diagnosis and management help avoid further complications. An 11-month-old female was presented by her parents at a tertiary care clinic with inconsolable crying and swelling over the right eye's upper lid for one day. There was a history of possible trauma with a pen while the child was playing. During the examination, swelling in the right periorbital region between the eye and nasal bridge with the opening of the foreign body tract was noted. A skull X-ray with orbit showed a radiopaque nib of the pen in the right periorbital soft tissue. Emergency surgery was planned under general anesthesia. Surgery was performed and the pen was extracted from the right periorbital soft tissue lying between the eye and nasal bridge. Parents and health care providers, including pediatricians, should assess a crying child with a trauma history carefully even with no apparent clinical findings. Efforts must be done to correlate clinical findings with proper history and other needed investigations.

Ligand-Enhanced Negative Images Optimized for Docking Rescoring.

Despite the pivotal role of molecular docking in modern drug discovery, the default docking scoring functions often fail to recognize active ligands in virtual screening campaigns. Negative image-based rescoring improves docking enrichment by comparing the shape/electrostatic potential (ESP) of the flexible docking poses against the target protein's inverted cavity volume. By optimizing these negative image-based (NIB) models using a greedy search, the docking rescoring yield can be improved massively and consistently. Here, a fundamental modification is implemented to this shape-focused pharmacophore modelling approach-actual ligand 3D coordinates are incorporated into the NIB models for the optimization. This hybrid approach, labelled as ligand-enhanced brute-force negative image-based optimization (LBR-NiB), takes the best from both worlds, i.e., the all-roundedness of the NIB models and the difficult to emulate atomic arrangements of actual protein-bound small-molecule ligands. Thorough benchmarking, focused on proinflammatory targets, shows that the LBR-NiB routinely improves the docking enrichment over prior iterations of the R-NiB methodology. This boost can be massive, if the added ligand information provides truly essential binding information that was lacking or completely missing from the cavity-based NIB model. On a practical level, the results indicate that the LBR-NiB typically works well when the added ligand 3D data originates from a high-quality source, such as X-ray crystallography, and, yet, the NIB model compositions can also sometimes be improved by fusing into them, for example, with flexibly docked solvent molecules. In short, the study demonstrates that the protein-bound ligands can be used to improve the shape/ESP features of the negative images for effective docking rescoring use in virtual screening.

Ternary Mo2 NiB2 as a Superior Bifunctional Electrocatalyst for Overall Water Splitting.

Transition metal borides are considered as promising electrocatalysts for water splitting due to their metallic conductivity and good durability. However, the currently reported monometallic and noncrystalline multimetallic borides only show generic and monofunctional catalytic activity. In this work, the authors design and successfully synthesize highly crystalline ternary borides, Mo2 NiB2 , via a facile solid-state reaction from pure elemental powders. The as-synthesized Mo2 NiB2 exhibits very low overpotentials for both the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), that is, 280 and 160 mV to reach a current density of 10 mA cm-2 , in alkaline media. These values are much lower from the ones observed over monometallic borides, that is, Ni2 B and MoB, and the lowest among all nonprecious metal borides. By loading Mo2 NiB2 onto Ni foams as both cathode and anode electrode for overall water splitting applications, a low cell voltage of 1.57 V is required to achieve a current density of 10 mA cm-2 , comparable with the value required from the Pt/C||IrO2 /C couple (1.56 V). The proposed synthesis strategy can be used for the preparation of cost-effective, multi-metallic crystalline borides, as multifunctional electrocatalysts.

5G Standalone and 4G Multi-Carrier Network-in-a-Box Using a Software Defined Radio Framework.

In this work, an open Radio Access Network (RAN), compatible, scalable and highly flexible Software Defined Radio (SDR)-based Remote Radio Head (RRH) framework is proposed and designed. Such framework can be used to implement flexible wideband radio solutions, which can be deployed in any region, have common radio management features, and support various channel bandwidths. Moreover, it enables easier access for researchers to nonsimulated cellular networks, reduce system development time, provide test and measurement capabilities, and support existing and emerging wireless communication technologies. The performance of the proposed SDR framework is validated by creating a Network-in-a-Box (NIB) that can operate in multiband multicarrier 4G or 5G standalone (SA) configurations, with an output power of up to 33 dBm. Measurement results show, that the 4G and 5G NIB can achieve, respectively, up to 883 Mbps and 765 Mbps downlink data transfer speeds for a 100 MHz aggregated bandwidth. However, if six carriers are used in the 4G NIB, 1062 Mbps downlink data transfer speed can be achieved. When single user equipment (UE) is used, maximum uplink data transfer speed is 65.8 Mbps and 92.6 Mbps in case of 4G and 5G, respectively. The average packet latency in case of 5G is up to 45.1% lower than 4G. CPU load by the eNodeB and gNodeB is proportional to occupied bandwidth, but under the same aggregated DL bandwidth conditions, gNodeB load on the CPU is lower. Moreover, if only 1 UE is active, under same aggregated bandwidth conditions, the EPC CPU load is up to four times lower than the 5GC.

Stable Na Electrodeposition Enabled by Agarose-Based Water-Soluble Sodium Ion Battery Separators.

Developing efficient energy storage technologies is at the core of current strategies toward a decarbonized society. Energy storage systems based on renewable, nontoxic, and degradable materials represent a circular economy approach to address the environmental pollution issues associated with conventional batteries, that is, resource depletion and inadequate disposal. Here we tap into that prospect using a marine biopolymer together with a water-soluble polymer to develop sodium ion battery (NIB) separators. Mesoporous membranes comprising agarose, an algae-derived polysaccharide, and poly(vinyl alcohol) are synthesized via nonsolvent-induced phase separation. Obtained membranes outperform conventional nondegradable NIB separators in terms of thermal stability, electrolyte wettability, and Na+ conductivity. Thanks to the good interfacial adhesion with metallic Na promoted by the hydroxyl and ether functional groups of agarose, the separators enable a stable and homogeneous Na deposition with limited dendrite growth. As a result, membranes can operate at 200 µA cm-2, in contrast with Celgard and glass microfiber, which short circuit at 50 and 100 µA cm-2, respectively. When evaluated in Na3V2(PO4)3/Na half-cells, agarose-based separators deliver 108 mA h g-1 after 50 cycles at C/10, together with a remarkable rate capability. This work opens up new possibilities for the use of water-degradable separators, reducing the environmental burdens arising from the uncontrolled accumulation of electronic waste in marine or land environments.

Negative Image-Based Screening: Rigid Docking Using Cavity Information.

Rational drug discovery relies heavily on molecular docking-based virtual screening, which samples flexibly the ligand binding poses against the target protein's structure. The upside of flexible docking is that the geometries of the generated docking poses are adjusted to match the residue alignment inside the target protein's ligand-binding pocket. The downside is that the flexible docking requires plenty of computing resources and, regardless, acquiring a decent level of enrichment typically demands further rescoring or post-processing. Negative image-based screening is a rigid docking technique that is ultrafast and computationally light but also effective as proven by vast benchmarking and screening experiments. In the NIB screening, the target protein cavity's shape/electrostatics is aligned and compared against ab initio-generated ligand 3D conformers. In this chapter, the NIB methodology is explained at the practical level and both its weaknesses and strengths are discussed candidly.

Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening.

Molecular docking produces often lackluster results in real-life virtual screening assays that aim to discover novel drug candidates or hit compounds. The problem lies in the inability of the default docking scoring to properly estimate the Gibbs free energy of binding, which impairs the recognition of the best binding poses and the separation of active ligands from inactive compounds. Negative image-based rescoring (R-NiB) provides both effective and efficient way for re-ranking the outputted flexible docking poses to improve the virtual screening yield. Importantly, R-NiB has been shown to work with multiple genuine drug targets and six popular docking algorithms using demanding benchmark test sets. The effectiveness of the R-NiB methodology relies on the shape/electrostatics similarity between the target protein's ligand-binding cavity and the docked ligand poses. In this chapter, the R-NiB method is described with practical usability in mind.

Rational design of the nickel-borane complex for efficient hydrogenation of styrene.

The Ni-B complex 1BCF with a facilely accessible monophosphine (Pt Bu3 ) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting Pt Bu3 with a stronger electron donating ligand N-heterocyclic carbene largely improves the activity of the Ni-B complex.

Nuclear Exportin 1 (XPO1) Binds to the Nuclear Localization/Export Signal of the Turnip Mosaic Virus NIb to Promote Viral Infection.

The nuclear localization signal (NLS) and nuclear export signal (NES) are key signatures of proteins for controlling nuclear import and export. The NIb protein of turnip mosaic virus (TuMV) is an RNA-dependent RNA polymerase (RdRP) that is absolutely required for viral genome replication. Previous studies have shown that NIb is a nucleocytoplasmic shuttling protein and contains four putative NES and four putative NLS motifs. Here, we analyzed the function of these NESs and NLSs, and identified two functional NESs and one functional NLS. Mutation of the identified functional NESs or NLS inhibited viral RNA accumulation and systemic infection. Exportin 1 (XPO1) is a nuclear export receptor that binds directly to cargo proteins harboring a leucine-rich NES and translocates them to the cytoplasm. We found that XPO1 contains two NIb-binding domains, which recognize the NLS and NES of NIb, respectively, to mediate the nucleocytoplasmic transport of NIb and promote viral infection. Taken together, these data suggest that the nucleocytoplasmic transport of NIb is modulated by XPO1 through its interactions with the functional NLS and NES of NIb to promote viral infection.